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Ca5Ir3

Alexandria ALEX

Alex-ID: agm007889093 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5Ir3
Alex-ID
agm007889093
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
371.01
ų
Cell a
8.6195
Å
Cell b
8.6195
Å
Cell c
8.6195
Å
α angle
96.01
°
β angle
96.01
°
γ angle
142.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ir3
Ca
10.00 · 62.5%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.2427
eV/atom
Corrected total energy
-77.0692
eV
Raw total energy
-77.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
11.4152
Total magnetisation
0.4891
μB

Additional Information

Prototype ID

A3B5_249_spg8

Decomposition

Ca3Ir CaIr2

Computed at

2024-04-21 10:20:20.162286

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007889093).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007889093
data_agm007889093
_cell_length_a     8.61949
_cell_length_b     8.61949
_cell_length_c     8.61949
_cell_angle_alpha  96.00869
_cell_angle_beta   96.00869
_cell_angle_gamma  142.24549
_cell_volume       371.00785
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ca3 Ca 0.08371 0.21547 0.29918 1.00000
  Ca4 Ca 0.91629 0.78453 0.70082 1.00000
  Ca5 Ca 0.58371 0.28453 0.86823 1.00000
  Ca6 Ca 0.41629 0.71547 0.13177 1.00000
  Ca7 Ca 0.28453 0.41629 0.70082 1.00000
  Ca8 Ca 0.71547 0.58371 0.29918 1.00000
  Ca9 Ca 0.21547 0.91629 0.13177 1.00000
  Ca10 Ca 0.78453 0.08371 0.86823 1.00000
  Ir1 Ir 0.75000 0.75000 0.00000 1.00000
  Ir2 Ir 0.25000 0.25000 0.00000 1.00000
  Ir3 Ir 0.15829 0.65829 0.81658 1.00000
  Ir4 Ir 0.84171 0.34171 0.18342 1.00000
  Ir5 Ir 0.65829 0.84171 0.50000 1.00000
  Ir6 Ir 0.34171 0.15829 0.50000 1.00000
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